Molecule

ID:35428

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c15-11(9-14-5-3-12-4-6-14)13-8-10-2-1-7-16-10/h1-2,7,12H,3-6,8-9H2,(H,13,15)
InChIKey
MTNFQMZEPSTTCG-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NCc1cccs1
Isomeric Smiles
s1c(ccc1)CNC(=O)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
14.4321575
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.834126
LogD (pH = 7.4)
-1.3331764
Log P
0.18631236
Molar Refractivity
65.0495
Polarizability
25.40917
Polar Surface Area
44.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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